4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid

C11H15F2NO3 — CID 129495078

IUPAC4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1
InChIInChI=1S/C11H15F2NO3/c12-11(13)4-3-7-5-14(6-8(7)11)9(15)1-2-10(16)17/h7-8H,1-6H2,(H,16,17)/t7-,8+/m0/s1
InChIKeyFPWQZMRGIROJSP-JGVFFNPUSA-N
MW247.24 g/mol
LogP1.35
Rot. Bonds3

About 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid

4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid (PubChem CID 129495078) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
PubChem CID129495078
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1
InChIInChI=1S/C11H15F2NO3/c12-11(13)4-3-7-5-14(6-8(7)11)9(15)1-2-10(16)17/h7-8H,1-6H2,(H,16,17)/t7-,8+/m0/s1
InChIKeyFPWQZMRGIROJSP-JGVFFNPUSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
CID 129494748
1-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498325
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498328
2-(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetic acid;hydrochloride
CID 130628861
[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499777
[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499772
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
CID 129497455
4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
CID 129495856
(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 177157131
2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide
CID 166271900
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid (CID 129495078) is 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1.
What is the InChIKey of 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid?
The InChIKey is FPWQZMRGIROJSP-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15F2NO3/c12-11(13)4-3-7-5-14(6-8(7)11)9(15)1-2-10(16)17/h7-8H,1-6H2,(H,16,17)/t7-,8+/m0/s1.
What are the key properties of 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid?
4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid has a molecular weight of 247.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 129495078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).